2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 584448
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H34N4O2/c1-20-21(2)26(32-3)10-7-23(20)18-29-15-14-28(19-25(29)11-16-31)17-22-5-8-24(9-6-22)30-13-4-12-27-30/h4-10,12-13,25,31H,11,14-19H2,1-3H3
• InChIKey: CYZCJWDBGBNXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[4-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.65
• LOG S: -2.85
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.95945466
• LogD (pH = 7.4): 2.7041867
• Log P: 3.87085
• Molar Refractivity: 130.9986 cm^3
• Polarizability: 50.743954 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5